HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 16.558 | 11.363 | 17.351 | 90.00 | 119.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.260 | 11.982 | 17.846 | 90.00 | 118.40 | 90.00 | -1856.871 eV | 2.79% | Download CIF |
| MACE-OFF | P21/c (14) | 16.116 | 11.122 | 16.753 | 90.00 | 119.47 | 90.00 | -207667.853 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 16.473 | 11.360 | 17.256 | 90.00 | 119.48 | 90.00 | -1856.192 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.293 | 10.909 | 18.653 | 90.00 | 122.09 | 90.00 | -1856.053 eV | 2.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.058 | 11.054 | 17.201 | 90.00 | 119.97 | 90.00 | -207667.709 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.339 | 11.078 | 17.505 | 90.00 | 120.11 | 90.00 | -1856.090 eV | 0.84% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.